Machine Learning Interatomic Potential Predictions
☆93Feb 15, 2024Updated 2 years ago
Alternatives and similar repositories for PyXtal_FF
Users that are interested in PyXtal_FF are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A code to generate atomic structure with symmetry☆370May 10, 2026Updated last week
- Software for generating machine-learning interatomic potentials for LAMMPS☆186Oct 17, 2025Updated 7 months ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆112Feb 22, 2022Updated 4 years ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆456May 13, 2026Updated last week
- Atomic interaction potentials based on artificial neural networks☆128Apr 16, 2026Updated last month
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- DScribe is a python package for creating machine learning descriptors for atomistic systems.☆464Apr 18, 2026Updated last month
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆391May 12, 2026Updated last week
- a Python3 library for ML modeling materials properties☆10Sep 15, 2019Updated 6 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆40Jun 30, 2020Updated 5 years ago
- FLAME: a library for atomistic modeling environments☆26Feb 21, 2025Updated last year
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆154Jun 27, 2024Updated last year
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆555Apr 27, 2023Updated 3 years ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆42Feb 19, 2024Updated 2 years ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆11Feb 4, 2026Updated 3 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆17May 12, 2025Updated last year
- SchNetPack - Deep Neural Networks for Atomistic Systems☆919May 12, 2026Updated last week
- quick analysis of vasp calculation☆38Jun 7, 2024Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Oct 14, 2021Updated 4 years ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆193May 13, 2026Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆69Apr 30, 2026Updated 2 weeks ago
- Examples of using the Atomic Simulation Environment☆39Feb 15, 2016Updated 10 years ago
- MCMC-based algorithm for sampling surface reconstructions☆42Mar 1, 2026Updated 2 months ago
- A Python library for electronic structure pre/post-processing☆213Jan 29, 2026Updated 3 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Automatic search for the most stable magnetic state of a given structure☆25Feb 17, 2026Updated 3 months ago
- ☆14Sep 14, 2025Updated 8 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆56Jan 26, 2026Updated 3 months ago
- UF3: a python library for generating ultra-fast interatomic potentials☆71Feb 26, 2026Updated 2 months ago
- ☆38Oct 8, 2019Updated 6 years ago
- computational physics class taught at UNLV (Phys300)☆133Sep 8, 2022Updated 3 years ago
- some toolkits for VASP☆34Apr 30, 2021Updated 5 years ago
- Phonon anharmonicity analysis from molecular dynamics☆140Apr 14, 2026Updated last month
- Data relevant to the article "Machine learning determination of atomic dynamics at grain boundaries" https://arxiv.org/abs/1803.01416☆11Oct 2, 2018Updated 7 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Site-Occupancy Disorder (SOD)☆57Apr 18, 2026Updated last month
- An open-source Python package for creating fast and accurate interatomic potentials.☆353Feb 6, 2026Updated 3 months ago
- ☆12Feb 28, 2020Updated 6 years ago
- DFT post processing tools☆26Jul 24, 2024Updated last year
- ☆43Dec 29, 2023Updated 2 years ago
- n2p2 - A Neural Network Potential Package☆243Mar 17, 2025Updated last year
- An automatic engine for predicting materials properties.☆169Nov 12, 2023Updated 2 years ago